N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 329642
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N(CCc2cc(c(cc2)OC)OC)C)CC1
• Canonical SMILES: COc1cc(CCN(C(=O)C2CCN(CC2)c2nc(C)c3c(n2)ccc(c3)C)C)ccc1OC
• InChI: InChI=1S/C27H34N4O3/c1-18-6-8-23-22(16-18)19(2)28-27(29-23)31-14-11-21(12-15-31)26(32)30(3)13-10-20-7-9-24(33-4)25(17-20)34-5/h6-9,16-17,21H,10-15H2,1-5H3
• InChIKey: QGLNCNNZROSMNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)-N-methylpiperidine-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4,6-dimethyl-2-quinazolinyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2142034
• LogD (pH = 7.4): 4.2672744
• Log P: 4.267996
• 摩尔折射率: 135.0993 cm^3
• 极化性: 52.399265 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -6.14
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5